5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one

C29H36N8O4 — CID 139409364

IUPAC5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
SMILESCOCCN1CCC(n2cc(-c3cnc(N)c(-c4cn(C)c(=O)c(-c5cc(OC)cc(OC)c5)n4)n3)c(C)n2)CC1
InChIInChI=1S/C29H36N8O4/c1-18-23(16-37(34-18)20-6-8-36(9-7-20)10-11-39-3)24-15-31-28(30)27(32-24)25-17-35(2)29(38)26(33-25)19-12-21(40-4)14-22(13-19)41-5/h12-17,20H,6-11H2,1-5H3,(H2,30,31)
InChIKeyNDOBUXCRWYBJGN-UHFFFAOYSA-N
MW560.66 g/mol
LogP2.96
Rot. Bonds9

About 5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one

5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (PubChem CID 139409364) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
PubChem CID139409364
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
SMILESCOCCN1CCC(n2cc(-c3cnc(N)c(-c4cn(C)c(=O)c(-c5cc(OC)cc(OC)c5)n4)n3)c(C)n2)CC1
InChIInChI=1S/C29H36N8O4/c1-18-23(16-37(34-18)20-6-8-36(9-7-20)10-11-39-3)24-15-31-28(30)27(32-24)25-17-35(2)29(38)26(33-25)19-12-21(40-4)14-22(13-19)41-5/h12-17,20H,6-11H2,1-5H3,(H2,30,31)
InChIKeyNDOBUXCRWYBJGN-UHFFFAOYSA-N
XLogP2.96
TPSA135.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The IUPAC name of 5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (CID 139409364) is 5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.
What is the SMILES notation for 5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The canonical SMILES for 5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is COCCN1CCC(n2cc(-c3cnc(N)c(-c4cn(C)c(=O)c(-c5cc(OC)cc(OC)c5)n4)n3)c(C)n2)CC1.
What is the InChIKey of 5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The InChIKey is NDOBUXCRWYBJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-18-23(16-37(34-18)20-6-8-36(9-7-20)10-11-39-3)24-15-31-28(30)27(32-24)25-17-35(2)29(38)26(33-25)19-12-21(40-4)14-22(13-19)41-5/h12-17,20H,6-11H2,1-5H3,(H2,30,31).
What are the key properties of 5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one has a molecular weight of 560.66 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 139409364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).